In-silico Study of the Developed Hydroxychloroquine-based ACE2 Inhibitor Molecules Against COVID-19: Molecular Modeling and Docking

In the present study, we will verify action of hydroxychloroquine-based derivatives on ACE2 which is considered to be main portal entry SARS-CoV-2 virus and constitutes an exciting target given its relative genetic stability compared viral proteins. Thus, 81 molecules derived from hydroxychloroquine by substitutions at 4 different positions were generated in-silico then studied for their affinity molecular docking. Only retained because bioavailability demonstrated dynamics docking calculations using COSMOtherm Materials Studio software.